[Wien] a parallel error of lapw0 with MBJLDA potential (updated)

[wanxiang feng]

Honorable Professor Blaha,

I calculate GaAs and Ge with MBJLDA potential following the steps in
section 4.5.8 of userguide, but I have in trouble with the parallel of
lapw0.
First, the bandgap is different with or without the lapw0 parallel.

bandgap of Ge is:
0.85eV (without lapw0 parallel)
0.71eV (with lapw0 parallel)

bandgap of GaAs is:
1.61eV (without lapw0 parallel)
???  (with lapw0 parallel)


Second, there is an error when I calculate GaAs using lapw0 parallel,
the error files are:

=========== GaAs.dayfile
===========================================================================

    start       (Thu Jun 10 00:03:22 CST 2010) with lapw0 (40/99 to go)

    cycle 1     (Thu Jun 10 00:03:22 CST 2010)  (40/99 to go)

>   lapw0 -grr -p       (00:03:22) starting parallel lapw0 at Thu Jun 10 00:03:23 CST 2010
-------- .machine0 : 8 processors
1.522u 0.702s 0:07.17 30.9%     0+0k 0+0io 0pf+0w
>   lapw0 -p    (00:03:30) starting parallel lapw0 at Thu Jun 10 00:03:30 CST 2010
-------- .machine0 : 8 processors
rm_l_1_8923: (1.867188) net_send: could not write to fd=6, errno = 9
rm_l_1_8923:  p4_error: net_send write: -1
p4_6838:  p4_error: net_recv read:  probable EOF on socket: 1
rm_l_4_6885: (1.066406) net_send: could not write to fd=5, errno = 32
p5_6889:  p4_error: net_recv read:  probable EOF on socket: 1
rm_l_5_6936: (0.804688) net_send: could not write to fd=5, errno = 32
p7_6991:  p4_error: net_recv read:  probable EOF on socket: 1
rm_l_7_7038: (0.281250) net_send: could not write to fd=5, errno = 32
p6_6940:  p4_error: net_recv read:  probable EOF on socket: 1
rm_l_6_6987: (0.546875) net_send: could not write to fd=5, errno = 32
p2_8929:  p4_error: net_recv read:  probable EOF on socket: 1
rm_l_2_8977: (1.597656) net_send: could not write to fd=5, errno = 32
p3_8983:  p4_error: net_recv read:  probable EOF on socket: 1
rm_l_3_9030: (1.332031) net_send: could not write to fd=5, errno = 32
**  lapw0 crashed!
0.214u 0.256s 0:03.69 12.4%     0+0k 0+0io 0pf+0w
error: command   /home/wxfeng/apps/WIEN2k_10.1/lapw0para -c lapw0.def   failed

>   stop error


======== lapw0.error
=================================================================================

**  Error in Parallel lapw0
**  lapw0 STOPPED at Thu Jun 10 00:03:33 CST 2010
**  check ERROR FILES!


========= standard output
=============================================================================

 LAPW0 END
 LAPW0 END
 LAPW0 END
 LAPW0 END
 LAPW0 END
 LAPW0 END
 LAPW0 END
 LAPW0 END
forrtl: severe (104): incorrect POSITION= specifier value for
connected file, unit 11, file /pub/wxfeng/WIEN2k/GaAs/GaAs.r2v
Image              PC                Routine            Line
Source
lapw0_mpi          00000000005A6981  Unknown               Unknown  Unknown
lapw0_mpi          00000000005A5955  Unknown               Unknown  Unknown
lapw0_mpi          0000000000555BFA  Unknown               Unknown  Unknown
lapw0_mpi          00000000005179E5  Unknown               Unknown  Unknown
lapw0_mpi          00000000005170D2  Unknown               Unknown  Unknown
lapw0_mpi          0000000000524840  Unknown               Unknown  Unknown
lapw0_mpi          000000000043AEB4  MAIN__                   1636  lapw0.F
lapw0_mpi          0000000000405B3C  Unknown               Unknown  Unknown
libc.so.6          0000002A9707D3FB  Unknown               Unknown  Unknown
lapw0_mpi          0000000000405A6A  Unknown               Unknown  Unknown
    p4_error: latest msg from perror: Bad file descriptor
cat: No match.

>   stop error
===================================================================================================================




My input files are:

======== GaAs.in0 ===================================================

TOT   28    (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA)
R2V      IFFT      (R2V)
  48  48  48    2.00    min IFFT-parameters, enhancement factor


======== GaAs.in0_grr ===============================================

TOT   50    (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA)
R2V      IFFT      (R2V)
  48  48  48    2.00    min IFFT-parameters, enhancement factor


======== .machines ==================================================

#mpi-para for lapw0, kpoint-para for others.
lapw0:alpha1:4 alpha2:4
1:alpha1:1
1:alpha1:1
1:alpha1:1
1:alpha1:1
1:alpha2:1
1:alpha2:1
1:alpha2:1
1:alpha2:1



My complier, mathlib and make options are:

cc
ifort  (intel 11.0,include mkl)
mpif90 (mpich-1.2.7)
fftw2.1.5

current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback
current:FPOPT:$(FOPT)
current:LDFLAGS:$(FOPT)
-L/home/wxfeng/intel/Compiler/11.0/069/mkl/lib/em64t -pthread
-i-static
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lguide
current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
-L/home/wxfeng/apps/fftw2.1.5-mpich/lib -lfftw_mpi -lfftw $(R_LIBS)
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_



What cause these problem, and how to handle? Thanks for your help!

Feng.